(E)-3-(3-chloro-5-fluorophenyl)prop-2-enoic acid
Formula:C9H6O2ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-chloro-5-fluorophenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoic acid |
| MolecularFormula | C9H6O2ClF |
| Smiles | OC(/C=C/c1cc(Cl)cc(F)c1)=O |
| InChI | InChI=1S/C9H6ClFO2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13) |
| InChIK | XHRJSHYRAZWUNA-UHFFFAOYSA-N |
| TotalMolweight | 200.596 |
| Molweight | 200.596 |
| MonoisotopicMass | 200.004035 |
| CLogP | 2.1807 |
| CLogS | -3.049 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 145.63 |
| Relative PSA | 0.1795 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -1.0798 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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